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Bad Calculated Bond Lengths

List of molecules with calculated bond lengths that differ by more than 0.050 Å from experimental bond lengths.

Calculated at MP2/cc-pVTZ

17 02 03 13 22
Species Name Bond type Bond Length (Å)
Experimental Calculated Difference
NH3NH3 Ammonia Dimer rCC 1.394 1.004 -0.390
NH3NH3 Ammonia Dimer rCC 1.389 1.007 -0.382
C2H6O2S Dimethyl sulfone rCS 1.777 1.569 -0.208
C2H6O2S Dimethyl sulfone rSO 1.431 1.626 0.195
CH3CHF2 Ethane, 1,1-difluoro- rCF 1.364 1.673 0.309
CH3CF3 Ethane, 1,1,1-trifluoro- rCF 1.340 1.664 0.324
HNCS Isothiocyanic acid rCN 1.207 1.572 0.365
HNCS Isothiocyanic acid rCS 1.567 1.210 -0.357
CH3SO2NH2 methanesulfonamide rCN 1.207 1.669 0.462
PF3 Phosphorus trifluoride rFP 1.561 1.674 0.113
GaP Gallium monophosphide rPGa 2.450 2.202 -0.248
Ne2 Neon dimer rNeNe 3.100 2.982 -0.118
ArH+ Argon hydride cation rArH 1.292 1.441 0.149
Ar2 Argon dimer rArAr 3.758 3.979 0.221
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.040 2.275 0.235
Al2Cl6 Aluminum, di-μ-chlorotetrachlorodi- rAlCl 2.240 2.085 -0.155
Be2 Beryllium diatomic rBeBe 2.460 2.789 0.329
FO2 Dioxygen monofluoride rFO 1.649 1.379 -0.270
AlP Aluminum monophosphide rAlP 2.220 2.059 -0.161
Mg2 Magnesium diatomic rMgMg 3.891 4.133 0.243
Al2 Aluminum diatomic rAlAl 2.701 2.474 -0.227
21 molecules.